ergo
aos.h
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1 /* Ergo, version 3.8, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2019 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
4  * and Anastasia Kruchinina.
5  *
6  * This program is free software: you can redistribute it and/or modify
7  * it under the terms of the GNU General Public License as published by
8  * the Free Software Foundation, either version 3 of the License, or
9  * (at your option) any later version.
10  *
11  * This program is distributed in the hope that it will be useful,
12  * but WITHOUT ANY WARRANTY; without even the implied warranty of
13  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
14  * GNU General Public License for more details.
15  *
16  * You should have received a copy of the GNU General Public License
17  * along with this program. If not, see <http://www.gnu.org/licenses/>.
18  *
19  * Primary academic reference:
20  * Ergo: An open-source program for linear-scaling electronic structure
21  * calculations,
22  * Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia
23  * Kruchinina,
24  * SoftwareX 7, 107 (2018),
25  * <http://dx.doi.org/10.1016/j.softx.2018.03.005>
26  *
27  * For further information about Ergo, see <http://www.ergoscf.org>.
28  */
29 
30 #if !defined(_AOS_H_)
31 #define _AOS_H_
32 
34 #include "realtype.h"
35 #include "basisinfo.h"
36 
41 #define DFT_MAX_BLLEN 192
42 
67 void dft_get_orbs(int nvclen, ergo_real *gao,
68  const ergo_real (*coor)[3],
69  int nblcnt, int (*iblcks)[2],
70  int nder,
71  const BasisInfoStruct& bis);
72 
73 #endif /* _AOS_H_ */
ShellSpecStruct::coeffList
ergo_real coeffList[MAX_NO_OF_CONTR_GAUSSIANS]
Definition: basisinfo.h:72
gu
static const real gu
Definition: fun-pz81.c:68
realtype.h
Definition of the main floating-point datatype used; the ergo_real type.
BasisInfoStruct::noOfBasisFuncs
int noOfBasisFuncs
Definition: basisinfo.h:120
get_bf_vals
static void get_bf_vals(int nvclen, ergo_real *gao, const ergo_real(*pa)[3], const ergo_real *pa2, const BasisInfoStruct &bis, const ShellSpecStruct &currShell)
Definition: aos.cc:52
ShellSpecStruct::noOfBasisFuncs
int noOfBasisFuncs
Definition: basisinfo.h:80
DFT_MAX_BLLEN
#define DFT_MAX_BLLEN
Limit for the number of grid point batch length.
Definition: aos.h:41
ergo_real
double ergo_real
Definition: realtype.h:69
ShellSpecStruct::shellType
int shellType
Definition: basisinfo.h:78
template_blas_exp
Treal template_blas_exp(Treal x)
ShellSpecStruct
Definition: basisinfo.h:71
dft_get_orbs
void dft_get_orbs(int nvclen, ergo_real *gao, const ergo_real(*coor)[3], int nblcnt, int(*iblcks)[2], int nder, const BasisInfoStruct &bis)
Computes values of basis functions at specified points in space.
Definition: aos.cc:193
ShellSpecStruct::centerCoords
ergo_real centerCoords[3]
Definition: basisinfo.h:76
BasisInfoStruct
Definition: basisinfo.h:112
ShellSpecStruct::exponentList
ergo_real exponentList[MAX_NO_OF_CONTR_GAUSSIANS]
Definition: basisinfo.h:73
basis_func_term_struct::monomialInts
char monomialInts[4]
Definition: integral_info.h:65
dft_get_orbs
void dft_get_orbs(int nvclen, ergo_real *gao, const ergo_real(*coor)[3], int nblcnt, int(*iblcks)[2], int nder, const BasisInfoStruct &bis)
Computes values of basis functions at specified points in space.
Definition: aos.cc:193
basis_func_term_struct
Definition: integral_info.h:63
ShellSpecStruct::noOfContr
int noOfContr
Definition: basisinfo.h:77
get_bf_vals_derivs
static void get_bf_vals_derivs(int nvclen, ergo_real *gao, const ergo_real(*pa)[3], const ergo_real *pa2, const BasisInfoStruct &bis, const ShellSpecStruct &currShell)
Definition: aos.cc:118
basis_func_term_struct::coeff
ergo_real coeff
Definition: integral_info.h:64
basisinfo.h
Code for setting up basis functions starting from shells.
BasisInfoStruct::basisFuncList
BasisFuncStruct * basisFuncList
Definition: basisinfo.h:121
ShellSpecStruct::startIndexInMatrix
int startIndexInMatrix
Definition: basisinfo.h:81
BasisFuncStruct::poly
basis_func_term_struct poly[MAX_NO_OF_TERMS_IN_BASIS_FUNC_POLY]
Definition: basisinfo.h:96
aos.h